LAMMPS (2 Jun 2022) # 3d Lennard-Jones melt - MDI driver script variable x index 5 variable y index 5 variable z index 5 units lj atom_style atomic read_data data.snapshot Reading data file ... orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) 1 by 1 by 3 MPI processor grid reading atoms ... 500 atoms reading velocities ... 500 velocities read_data CPU = 0.004 seconds velocity all create 1.44 87287 loop geom pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 2.5 neighbor 0.3 bin neigh_modify delay 0 every 1 check yes fix 1 all nve fix 2 all mdi/qm add no every 100 virial yes compute 1 all pressure NULL virial variable evirial equal (f_2[1]+f_2[2]+f_2[3])/3 thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] thermo 100 dump 1 all custom 100 dump.snapshot.driver.plugin id type x y z f_2[1] f_2[2] f_2[3] dump_modify 1 sort id mdi plugin lammps mdi "-role ENGINE -name LMP2 -method LINK" infile in.snapshot.engine extra "-log log.snapshot.engine.plugin" command """ run 300 pre no post no every 100 "print 'QM eng = $(f_2/atoms)'" "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'" """ run 300 pre no post no every 100 "print 'QM eng = $(f_2/atoms)'" "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'" Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.417 | 4.422 | 4.425 Mbytes Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] 0 1.44 -6.7733681 -6.2353173 -6.2353173 -6.2353173 -6.2353173 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 Loop time of 0.0245664 on 3 procs for 100 steps with 500 atoms print 'QM eng = $(f_2/atoms)' QM eng = -5.7579933325734442562 print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' QM virial = -0.41840219542566498001 -0.48020228608205661747 -0.33571704057970125357 -0.43928725961523629184 Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 Loop time of 0.0221302 on 3 procs for 100 steps with 500 atoms print 'QM eng = $(f_2/atoms)' QM eng = -5.7528640103266690531 print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' QM virial = -0.40524505957305301251 -0.51524577748319111414 -0.27940441114042025017 -0.42108499009554783976 Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 300 0.75219392 -5.7527975 -0.41843911 -0.24280603 -0.42189159 -0.59061972 Loop time of 0.0224519 on 3 procs for 100 steps with 500 atoms Performance: 1924114.069 tau/day, 4453.968 timesteps/s 100.0% CPU use with 3 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0096043 | 0.010493 | 0.011044 | 0.6 | 46.74 Neigh | 0.0037658 | 0.0041299 | 0.004422 | 0.4 | 18.39 Comm | 0.0048946 | 0.0055617 | 0.0068824 | 1.3 | 24.77 Output | 0.00063471 | 0.00063884 | 0.00064691 | 0.0 | 2.85 Modify | 0.0010632 | 0.0010754 | 0.0010895 | 0.0 | 4.79 Other | | 0.0005531 | | | 2.46 Nlocal: 166.667 ave 175 max 157 min Histogram: 1 0 0 0 0 0 1 0 0 1 Nghost: 1254.33 ave 1264 max 1246 min Histogram: 1 0 0 1 0 0 0 0 0 1 Neighs: 6248 ave 6632 max 5774 min Histogram: 1 0 0 0 0 0 1 0 0 1 Total # of neighbors = 18744 Ave neighs/atom = 37.488 Neighbor list builds = 31 Dangerous builds = 0 print 'QM eng = $(f_2/atoms)' QM eng = -5.7527974697327239895 print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' QM virial = -0.41843911315521697958 -0.24280603320323956851 -0.42189158691169470483 -0.59061971935071611028 Total wall time: 0:00:00